材料期刊网

The molecular dynamics simulations (MD) are used to calculate the structural, vibrational and thermodynamic properties of pentaerythritol (PE) crystal up to 4 GPa. The pressure effect for the cell volume, lattice constants, and molecular geometry of solid PE are presented and discussed. It is observed that the C-C bonds has maximum variation, followed by C-H and C-O bonds, which means decomposition of the initial explosion may begin with the C-C bonds. The vibrational frequencies at ambient conditions slightly more than experimental results, and the pressure-induced frequency shifts of these modes are discussed. (C) 2012 Elsevier B.V. All rights reserved.